6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol

C10H11BrFNO — CID 130806138

IUPAC6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
SMILESC=CC[C@H](N)c1ccc(F)c(Br)c1O
InChIInChI=1S/C10H11BrFNO/c1-2-3-8(13)6-4-5-7(12)9(11)10(6)14/h2,4-5,8,14H,1,3,13H2/t8-/m0/s1
InChIKeyFYQFAZHYVIYVSB-QMMMGPOBSA-N
MW260.11 g/mol
LogP2.87
Rot. Bonds3

About 6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol

6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol (PubChem CID 130806138) has the molecular formula C10H11BrFNO and a molecular weight of 260.11 g/mol. Its IUPAC name is 6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol.

Molecular Properties

Compound Name6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
PubChem CID130806138
Molecular FormulaC10H11BrFNO
Molecular Weight260.11 g/mol
Exact Mass259.00
IUPAC Name6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
SMILESC=CC[C@H](N)c1ccc(F)c(Br)c1O
InChIInChI=1S/C10H11BrFNO/c1-2-3-8(13)6-4-5-7(12)9(11)10(6)14/h2,4-5,8,14H,1,3,13H2/t8-/m0/s1
InChIKeyFYQFAZHYVIYVSB-QMMMGPOBSA-N
XLogP2.87
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(1R)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 131211532
3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile
CID 131623917
6-[(1R)-1-aminoprop-2-enyl]-2-bromo-3-fluorophenol
CID 130894325
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918
4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol
CID 130649274
4-[(1R)-1-aminobut-3-enyl]-3-fluorophenol
CID 55292217
methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 171256964
6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol
CID 130614162
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
CID 131143638
(1R)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 131092271
(1S)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 130783678
1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 103692971

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol?
The IUPAC name of 6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol (CID 130806138) is 6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol.
What is the SMILES notation for 6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol?
The canonical SMILES for 6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol is C=CC[C@H](N)c1ccc(F)c(Br)c1O.
What is the InChIKey of 6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol?
The InChIKey is FYQFAZHYVIYVSB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11BrFNO/c1-2-3-8(13)6-4-5-7(12)9(11)10(6)14/h2,4-5,8,14H,1,3,13H2/t8-/m0/s1.
What are the key properties of 6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol?
6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol has a molecular weight of 260.11 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol is sourced from PubChem (CID 130806138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).